disodium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate

• ChemBase ID: 102136
• Molecular Formular: C6H13Na2O10P
• Molecular Mass: 322.114721
• Monoisotopic Mass: 322.00417181
• SMILES: C([C@@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)([O-])[O-].[Na+].[Na+].O
• Canonical SMILES: O=C[C@@H]([C@H]([C@@H]([C@H](COP(=O)([O-])[O-])O)O)O)O.O.[Na+].[Na+]
• InChI: InChI=1S/C6H13O9P.2Na.H2O/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;;1H2/q;2*+1;/p-2/t3-,4-,5+,6+;;;/m0.../s1
• InChIKey: AKHAALUPXATQSW-FTUXACNHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate
• IUPAC Traditional name: disodium (2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-(phosphonatooxy)hexanal hydrate
• Synonyms: D-GLUCOSE-6-PHOSPHATE DISODIUM SALT HYDRATE

Database IDs

• CAS Number: 3671-99-6
• EC Number: 222-938-1
• PubChem SID: 162088045
• PubChem CID: 71299654

CALCULATED PROPERTIES

• Acid pKa: 1.4919091
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.09798
• LogD (pH = 7.4): -6.990311
• Log P: -3.6919265
• Molar Refractivity: 45.9751 cm^3
• Polarizability: 19.645603 Å^3
• Polar Surface Area: 170.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02100312

Disodium Salt
Hydrate
Purity: 98-100%
Usually 2-4 H₂ O/mole